#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7014344
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Cui, Ping'
'Zhao, Bin'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Investigation on structures, luminescent and magnetic properties of
 Ln(III)-M (M = Fe(II)(HS), Co(II)) coordination polymers.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              805
_journal_page_last               819
_journal_paper_doi               10.1039/c0dt00516a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C42 H44 Er2 Fe3 N6 O37'
_chemical_formula_weight         1726.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.165(7)
_cell_length_b                   15.165(7)
_cell_length_c                   15.713(8)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      1.55
_cell_volume                     3129(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16725
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  0.7253
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1115
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.7951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                773
_reflns_number_total             1115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P6/mcc
_cod_database_code               7014344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z+1/2'
'x-y, -y, -z+1/2'
'x, x-y, -z+1/2'
'y, x, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z-1/2'
'-x+y, y, z-1/2'
'-x, -x+y, z-1/2'
'-y, -x, z-1/2'
'x-y, -y, z-1/2'
'x, x-y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.3333 0.6667 0.2500 0.02202(18) Uani 1 6 d S . .
Fe1 Fe 0.5000 0.5000 0.0000 0.0203(3) Uani 1 4 d S . .
O1 O 0.4107(2) 0.6104(2) 0.1445(2) 0.0315(7) Uani 1 1 d . . .
O2 O 0.5508(2) 0.6157(2) 0.0912(2) 0.0432(8) Uani 1 1 d . . .
O3 O 0.6524(3) 0.5125(3) 0.0000 0.0348(11) Uani 1 2 d S . .
N1 N 0.5209(3) 0.76047(17) 0.2500 0.0244(10) Uani 1 2 d S . .
C1 C 0.7293(5) 0.8647(2) 0.2500 0.0493(19) Uani 1 2 d S . .
H1 H 0.8001 0.9001 0.2500 0.059 Uiso 1 2 calc SR . .
C2 C 0.6771(3) 0.7860(4) 0.1934(4) 0.0438(13) Uani 1 1 d . . .
H2 H 0.7115 0.7680 0.1544 0.053 Uiso 1 1 calc R . .
C3 C 0.5727(3) 0.7351(3) 0.1964(3) 0.0295(9) Uani 1 1 d . . .
C4 C 0.5066(4) 0.6466(3) 0.1393(3) 0.0314(10) Uani 1 1 d . . .
O5 O 0.0000 0.0000 0.2500 0.330(12) Uani 1 12 d SU . .
O4 O 0.7920(11) 0.7380(9) 1.0000 0.224(6) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O1 144.45(12) 9_565 5_565 ?
O1 Er1 O1 87.00(15) 9_565 3_665 ?
O1 Er1 O1 78.22(12) 5_565 3_665 ?
O1 Er1 O1 78.22(12) 9_565 11 ?
O1 Er1 O1 87.00(15) 5_565 11 ?
O1 Er1 O1 130.32(13) 3_665 11 ?
O1 Er1 O1 78.22(12) 9_565 7_665 ?
O1 Er1 O1 130.32(13) 5_565 7_665 ?
O1 Er1 O1 144.45(13) 3_665 7_665 ?
O1 Er1 O1 78.22(12) 11 7_665 ?
O1 Er1 O1 130.32(13) 9_565 . ?
O1 Er1 O1 78.22(12) 5_565 . ?
O1 Er1 O1 78.22(12) 3_665 . ?
O1 Er1 O1 144.45(12) 11 . ?
O1 Er1 O1 87.00(15) 7_665 . ?
O1 Er1 N1 72.23(6) 9_565 3_665 ?
O1 Er1 N1 72.23(6) 5_565 3_665 ?
O1 Er1 N1 65.16(6) 3_665 3_665 ?
O1 Er1 N1 65.16(6) 11 3_665 ?
O1 Er1 N1 136.50(8) 7_665 3_665 ?
O1 Er1 N1 136.50(8) . 3_665 ?
O1 Er1 N1 136.50(8) 9_565 5_565 ?
O1 Er1 N1 65.16(6) 5_565 5_565 ?
O1 Er1 N1 136.50(8) 3_665 5_565 ?
O1 Er1 N1 72.23(6) 11 5_565 ?
O1 Er1 N1 65.16(6) 7_665 5_565 ?
O1 Er1 N1 72.23(6) . 5_565 ?
N1 Er1 N1 120.0 3_665 5_565 ?
O1 Er1 N1 65.16(6) 9_565 . ?
O1 Er1 N1 136.50(8) 5_565 . ?
O1 Er1 N1 72.23(6) 3_665 . ?
O1 Er1 N1 136.50(8) 11 . ?
O1 Er1 N1 72.23(6) 7_665 . ?
O1 Er1 N1 65.16(6) . . ?
N1 Er1 N1 120.000(1) 3_665 . ?
N1 Er1 N1 120.0 5_565 . ?
O2 Fe1 O2 180.00(19) 13_665 . ?
O2 Fe1 O2 93.49(19) 13_665 16 ?
O2 Fe1 O2 86.51(19) . 16 ?
O2 Fe1 O2 86.51(19) 13_665 4_665 ?
O2 Fe1 O2 93.49(19) . 4_665 ?
O2 Fe1 O2 180.0 16 4_665 ?
O2 Fe1 O3 89.85(12) 13_665 13_665 ?
O2 Fe1 O3 90.15(12) . 13_665 ?
O2 Fe1 O3 90.15(12) 16 13_665 ?
O2 Fe1 O3 89.85(12) 4_665 13_665 ?
O2 Fe1 O3 90.15(12) 13_665 . ?
O2 Fe1 O3 89.85(12) . . ?
O2 Fe1 O3 89.85(12) 16 . ?
O2 Fe1 O3 90.15(12) 4_665 . ?
O3 Fe1 O3 180.0 13_665 . ?
C4 O1 Er1 122.9(3) . . ?
C4 O2 Fe1 133.5(3) . . ?
C3 N1 C3 118.6(5) 9_565 . ?
C3 N1 Er1 120.7(2) 9_565 . ?
C3 N1 Er1 120.7(2) . . ?
C2 C1 C2 120.3(6) . 9_565 ?
C2 C1 H1 119.8 . . ?
C2 C1 H1 119.8 9_565 . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
N1 C3 C2 122.7(4) . . ?
N1 C3 C4 114.1(4) . . ?
C2 C3 C4 123.1(4) . . ?
O2 C4 O1 126.1(4) . . ?
O2 C4 C3 117.0(4) . . ?
O1 C4 C3 116.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.419(3) 9_565 ?
Er1 O1 2.419(3) 5_565 ?
Er1 O1 2.419(3) 3_665 ?
Er1 O1 2.419(3) 11 ?
Er1 O1 2.419(3) 7_665 ?
Er1 O1 2.419(3) . ?
Er1 N1 2.464(5) 3_665 ?
Er1 N1 2.464(5) 5_565 ?
Er1 N1 2.464(5) . ?
Fe1 O2 2.092(3) 13_665 ?
Fe1 O2 2.092(3) . ?
Fe1 O2 2.092(3) 16 ?
Fe1 O2 2.092(3) 4_665 ?
Fe1 O3 2.223(4) 13_665 ?
Fe1 O3 2.223(4) . ?
O1 C4 1.275(5) . ?
O2 C4 1.246(5) . ?
N1 C3 1.332(5) 9_565 ?
N1 C3 1.332(5) . ?
C1 C2 1.377(6) . ?
C1 C2 1.377(6) 9_565 ?
C1 H1 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.506(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Er1 O1 C4 4.3(3) 9_565 . . . ?
O1 Er1 O1 C4 160.3(3) 5_565 . . . ?
O1 Er1 O1 C4 80.0(4) 3_665 . . . ?
O1 Er1 O1 C4 -132.3(3) 11 . . . ?
O1 Er1 O1 C4 -67.5(3) 7_665 . . . ?
N1 Er1 O1 C4 112.5(3) 3_665 . . . ?
N1 Er1 O1 C4 -132.3(3) 5_565 . . . ?
N1 Er1 O1 C4 4.3(3) . . . . ?
O2 Fe1 O2 C4 2(100) 13_665 . . . ?
O2 Fe1 O2 C4 104.7(4) 16 . . . ?
O2 Fe1 O2 C4 -75.3(4) 4_665 . . . ?
O3 Fe1 O2 C4 14.5(4) 13_665 . . . ?
O3 Fe1 O2 C4 -165.5(4) . . . . ?
O1 Er1 N1 C3 -1.7(2) 9_565 . . 9_565 ?
O1 Er1 N1 C3 142.8(2) 5_565 . . 9_565 ?
O1 Er1 N1 C3 93.3(2) 3_665 . . 9_565 ?
O1 Er1 N1 C3 -37.2(2) 11 . . 9_565 ?
O1 Er1 N1 C3 -86.7(2) 7_665 . . 9_565 ?
O1 Er1 N1 C3 178.3(2) . . . 9_565 ?
N1 Er1 N1 C3 47.3(2) 3_665 . . 9_565 ?
N1 Er1 N1 C3 -132.7(2) 5_565 . . 9_565 ?
O1 Er1 N1 C3 178.3(2) 9_565 . . . ?
O1 Er1 N1 C3 -37.2(2) 5_565 . . . ?
O1 Er1 N1 C3 -86.7(2) 3_665 . . . ?
O1 Er1 N1 C3 142.8(2) 11 . . . ?
O1 Er1 N1 C3 93.3(2) 7_665 . . . ?
O1 Er1 N1 C3 -1.7(2) . . . . ?
N1 Er1 N1 C3 -132.7(2) 3_665 . . . ?
N1 Er1 N1 C3 47.3(2) 5_565 . . . ?
C2 C1 C2 C3 -0.8(3) 9_565 . . . ?
C3 N1 C3 C2 -0.9(4) 9_565 . . . ?
Er1 N1 C3 C2 179.1(4) . . . . ?
C3 N1 C3 C4 179.6(4) 9_565 . . . ?
Er1 N1 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 N1 1.7(7) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
Fe1 O2 C4 O1 0.6(7) . . . . ?
Fe1 O2 C4 C3 -179.3(3) . . . . ?
Er1 O1 C4 O2 173.9(3) . . . . ?
Er1 O1 C4 C3 -6.2(5) . . . . ?
N1 C3 C4 O2 -176.0(4) . . . . ?
C2 C3 C4 O2 4.6(7) . . . . ?
N1 C3 C4 O1 4.1(6) . . . . ?
C2 C3 C4 O1 -175.4(5) . . . . ?
